ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

C22H22N4O8S2 — CID 16851576

About ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 16851576) has the molecular formula C22H22N4O8S2 and a molecular weight of 534.57 g/mol. Its IUPAC name is ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 16851576
• Molecular Formula: C22H22N4O8S2
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.09
• IUPAC Name: ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C22H22N4O8S2/c1-2-34-20(27)14-25-18-13-16(26(29)30)5-8-19(18)35-22(25)23-21(28)15-3-6-17(7-4-15)36(31,32)24-9-11-33-12-10-24/h3-8,13H,2,9-12,14H2,1H3/b23-22-
• InChIKey: SASSHSGHOSHTKH-FCQUAONHSA-N
• XLogP: 1.94
• TPSA: 150.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate (CID 16851576) is ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is SASSHSGHOSHTKH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N4O8S2/c1-2-34-20(27)14-25-18-13-16(26(29)30)5-8-19(18)35-22(25)23-21(28)15-3-6-17(7-4-15)36(31,32)24-9-11-33-12-10-24/h3-8,13H,2,9-12,14H2,1H3/b23-22-.

What are the key properties of ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 534.57 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(4-morpholin-4-ylsulfonylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 16851576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).